ACCESSION: MSBNK-LCSB-LU124455
RECORD_TITLE: Nuarimol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1244
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4406
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4404
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Nuarimol
CH$NAME: (2-chlorophenyl)-(4-fluorophenyl)-pyrimidin-5-ylmethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H12ClFN2O
CH$EXACT_MASS: 314.0622
CH$SMILES: OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H
CH$LINK: CAS
63284-71-9
CH$LINK: KEGG
C11185
CH$LINK: PUBCHEM
CID:91683
CH$LINK: INCHIKEY
SAPGTCDSBGMXCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82786
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.326 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0549
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1628181.341309
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-1900000000-f6d41c22210c9962a1fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 2 57.0346 -0.56
59.0502 C3H7O- 2 59.0502 -0.43
93.0345 C6H5O- 2 93.0346 -0.5
101.0396 C8H5- 2 101.0397 -0.71
113.0396 C9H5- 3 113.0397 -0.36
115.0555 C9H7- 3 115.0553 1.57
117.0346 C8H5O- 3 117.0346 -0.28
121.0295 C4H8ClNO- 1 121.03 -4.42
137.0396 C11H5- 3 137.0397 -0.3
139.0555 C11H7- 3 139.0553 1.06
141.0711 C11H9- 2 141.071 0.55
153.0346 C11H5O- 3 153.0346 -0.13
156.0582 C11H8O- 2 156.0581 0.62
165.0346 C12H5O- 3 165.0346 0.01
167.0502 C12H7O- 3 167.0502 -0.23
169.0659 C12H9O- 1 169.0659 0.25
171.0453 C8H10ClNO- 1 171.0456 -2.07
183.0453 C9H10ClNO- 1 183.0456 -2.07
184.053 C9H11ClNO- 1 184.0535 -2.62
199.0405 C15H5N- 1 199.0427 -11.26
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0346 51655.8 243
59.0502 7171.3 33
93.0345 5345.5 25
101.0396 10140.1 47
113.0396 4440.3 20
115.0555 4036.7 19
117.0346 7410.2 34
121.0295 1775.1 8
137.0396 5617.7 26
139.0555 17791.5 83
141.0711 14719.7 69
153.0346 2976.7 14
156.0582 13154 62
165.0346 115386.9 544
167.0502 4170 19
169.0659 211847.8 999
171.0453 15254.7 71
183.0453 18540.5 87
184.053 3852.8 18
199.0405 2379.7 11
//
